GENERAL INFO

Title: 000016915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -865.625137397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8070 -1.3870 1.4633 2.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3528 -111.6679 -120.1614 -1.2829 -0.6704 -2.3528

JOB |

Energies

Energy Value Units
SCF Done: -865.625172179 Eh
Zero-point correction 0.363447 Eh
Thermal correction to Energy 0.383484 Eh
Thermal correction to Enthalpy 0.384429 Eh
Thermal correction to Gibbs Free Energy 0.313796 Eh
Sum of electronic and zero-point Energies -865.261725 Eh
Sum of electronic and thermal Energies -865.241688 Eh
Sum of electronic and thermal Enthalpies -865.240744 Eh
Sum of electronic and thermal Free Energies -865.311376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7501 1.4848 1.3960 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2474 -111.7288 -120.3287 -1.3502 0.8151 1.8117

Report data Creative Commons License
This HTML file Creative Commons License